USER MOD reduce.3.24.130724 H: found=0, std=0, add=503, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 504 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 16 CYS SG : rot 160:sc= -0.324 USER MOD Set 1.2: A 19 CYS SG : rot 64:sc= 1.42 USER MOD Single : A 4 MET CE :methyl -151:sc= -0.52 (180deg=-1.54!) USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 THR OG1 : rot -99:sc= 0.333 USER MOD Single : A 10 GLN : amide:sc= 0.183 K(o=0.18,f=-4!) USER MOD Single : A 14 MET CE :methyl -109:sc= -1.2 (180deg=-3.21!) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 21 ASN : amide:sc= -0.468 X(o=-0.47,f=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 69:sc= 1.24 USER MOD Single : A 28 LYS NZ :NH3+ -167:sc= -0.0538 (180deg=-0.341) USER MOD Single : A 31 ASN : amide:sc= 0 K(o=0,f=-0.61) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 LYS NZ :NH3+ -175:sc= 0.894 (180deg=0.738) USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 THR OG1 : rot 180:sc= -1.14 USER MOD Single : A 51 SER OG : rot -65:sc= 0.204 USER MOD Single : A 52 SER OG : rot -33:sc= 0.0722 USER MOD Single : A 55 THR OG1 : rot -50:sc= 1.12 USER MOD Single : A 57 LYS NZ :NH3+ 168:sc=-0.00827 (180deg=-0.135) USER MOD Single : A 66 GLN :FLIP amide:sc= -0.0119 F(o=-0.88,f=-0.012) USER MOD Single : A 68 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 28 N ALA A 3 16.653 -3.293 0.578 1.00 0.00 N ATOM 29 CA ALA A 3 16.036 -3.532 1.877 1.00 0.00 C ATOM 30 C ALA A 3 14.520 -3.560 1.762 1.00 0.00 C ATOM 31 O ALA A 3 13.874 -2.513 1.695 1.00 0.00 O ATOM 32 CB ALA A 3 16.477 -2.472 2.877 1.00 0.00 C ATOM 0 HA ALA A 3 16.365 -4.507 2.236 1.00 0.00 H new ATOM 0 HB1 ALA A 3 16.008 -2.664 3.842 1.00 0.00 H new ATOM 0 HB2 ALA A 3 17.561 -2.505 2.988 1.00 0.00 H new ATOM 0 HB3 ALA A 3 16.179 -1.487 2.518 1.00 0.00 H new ATOM 38 N MET A 4 13.955 -4.757 1.724 1.00 0.00 N ATOM 39 CA MET A 4 12.519 -4.905 1.580 1.00 0.00 C ATOM 40 C MET A 4 11.816 -4.886 2.927 1.00 0.00 C ATOM 41 O MET A 4 12.092 -5.708 3.801 1.00 0.00 O ATOM 42 CB MET A 4 12.176 -6.186 0.828 1.00 0.00 C ATOM 43 CG MET A 4 12.436 -6.093 -0.664 1.00 0.00 C ATOM 44 SD MET A 4 11.947 -7.584 -1.547 1.00 0.00 S ATOM 45 CE MET A 4 12.137 -7.028 -3.236 1.00 0.00 C ATOM 0 H MET A 4 14.469 -5.636 1.791 1.00 0.00 H new ATOM 0 HA MET A 4 12.164 -4.052 1.001 1.00 0.00 H new ATOM 0 HB2 MET A 4 12.759 -7.009 1.241 1.00 0.00 H new ATOM 0 HB3 MET A 4 11.126 -6.426 0.993 1.00 0.00 H new ATOM 0 HG2 MET A 4 11.893 -5.240 -1.071 1.00 0.00 H new ATOM 0 HG3 MET A 4 13.496 -5.906 -0.833 1.00 0.00 H new ATOM 0 HE1 MET A 4 11.437 -7.565 -3.877 1.00 0.00 H new ATOM 0 HE2 MET A 4 11.933 -5.959 -3.292 1.00 0.00 H new ATOM 0 HE3 MET A 4 13.156 -7.221 -3.570 1.00 0.00 H new ATOM 55 N GLU A 5 10.903 -3.943 3.079 1.00 0.00 N ATOM 56 CA GLU A 5 10.110 -3.824 4.288 1.00 0.00 C ATOM 57 C GLU A 5 8.689 -4.303 4.025 1.00 0.00 C ATOM 58 O GLU A 5 8.045 -3.859 3.069 1.00 0.00 O ATOM 59 CB GLU A 5 10.079 -2.373 4.772 1.00 0.00 C ATOM 60 CG GLU A 5 11.448 -1.796 5.087 1.00 0.00 C ATOM 61 CD GLU A 5 12.182 -2.572 6.160 1.00 0.00 C ATOM 62 OE1 GLU A 5 11.640 -2.720 7.274 1.00 0.00 O ATOM 63 OE2 GLU A 5 13.311 -3.033 5.895 1.00 0.00 O ATOM 0 H GLU A 5 10.691 -3.241 2.370 1.00 0.00 H new ATOM 0 HA GLU A 5 10.566 -4.442 5.061 1.00 0.00 H new ATOM 0 HB2 GLU A 5 9.603 -1.757 4.009 1.00 0.00 H new ATOM 0 HB3 GLU A 5 9.457 -2.312 5.665 1.00 0.00 H new ATOM 0 HG2 GLU A 5 12.050 -1.785 4.178 1.00 0.00 H new ATOM 0 HG3 GLU A 5 11.335 -0.760 5.408 1.00 0.00 H new ATOM 70 N GLN A 6 8.211 -5.221 4.851 1.00 0.00 N ATOM 71 CA GLN A 6 6.849 -5.715 4.739 1.00 0.00 C ATOM 72 C GLN A 6 5.965 -5.049 5.782 1.00 0.00 C ATOM 73 O GLN A 6 5.966 -5.438 6.951 1.00 0.00 O ATOM 74 CB GLN A 6 6.818 -7.230 4.918 1.00 0.00 C ATOM 75 CG GLN A 6 7.627 -7.980 3.877 1.00 0.00 C ATOM 76 CD GLN A 6 7.588 -9.475 4.094 1.00 0.00 C ATOM 77 OE1 GLN A 6 6.702 -10.163 3.585 1.00 0.00 O ATOM 78 NE2 GLN A 6 8.540 -9.987 4.853 1.00 0.00 N ATOM 0 H GLN A 6 8.750 -5.640 5.609 1.00 0.00 H new ATOM 0 HA GLN A 6 6.470 -5.472 3.746 1.00 0.00 H new ATOM 0 HB2 GLN A 6 7.197 -7.478 5.909 1.00 0.00 H new ATOM 0 HB3 GLN A 6 5.784 -7.571 4.878 1.00 0.00 H new ATOM 0 HG2 GLN A 6 7.242 -7.748 2.884 1.00 0.00 H new ATOM 0 HG3 GLN A 6 8.661 -7.637 3.906 1.00 0.00 H new ATOM 0 HE21 GLN A 6 9.254 -9.379 5.254 1.00 0.00 H new ATOM 0 HE22 GLN A 6 8.561 -10.990 5.038 1.00 0.00 H new ATOM 87 N LEU A 7 5.216 -4.047 5.358 1.00 0.00 N ATOM 88 CA LEU A 7 4.425 -3.246 6.279 1.00 0.00 C ATOM 89 C LEU A 7 2.937 -3.486 6.077 1.00 0.00 C ATOM 90 O LEU A 7 2.470 -3.628 4.948 1.00 0.00 O ATOM 91 CB LEU A 7 4.741 -1.765 6.081 1.00 0.00 C ATOM 92 CG LEU A 7 6.209 -1.387 6.270 1.00 0.00 C ATOM 93 CD1 LEU A 7 6.427 0.068 5.903 1.00 0.00 C ATOM 94 CD2 LEU A 7 6.648 -1.647 7.702 1.00 0.00 C ATOM 0 H LEU A 7 5.138 -3.767 4.380 1.00 0.00 H new ATOM 0 HA LEU A 7 4.683 -3.542 7.296 1.00 0.00 H new ATOM 0 HB2 LEU A 7 4.433 -1.474 5.077 1.00 0.00 H new ATOM 0 HB3 LEU A 7 4.139 -1.184 6.780 1.00 0.00 H new ATOM 0 HG LEU A 7 6.815 -2.007 5.609 1.00 0.00 H new ATOM 0 HD11 LEU A 7 7.477 0.325 6.042 1.00 0.00 H new ATOM 0 HD12 LEU A 7 6.150 0.226 4.861 1.00 0.00 H new ATOM 0 HD13 LEU A 7 5.811 0.701 6.542 1.00 0.00 H new ATOM 0 HD21 LEU A 7 7.696 -1.372 7.817 1.00 0.00 H new ATOM 0 HD22 LEU A 7 6.040 -1.052 8.383 1.00 0.00 H new ATOM 0 HD23 LEU A 7 6.523 -2.705 7.935 1.00 0.00 H new ATOM 106 N THR A 8 2.202 -3.533 7.176 1.00 0.00 N ATOM 107 CA THR A 8 0.758 -3.686 7.128 1.00 0.00 C ATOM 108 C THR A 8 0.083 -2.358 7.451 1.00 0.00 C ATOM 109 O THR A 8 0.157 -1.875 8.581 1.00 0.00 O ATOM 110 CB THR A 8 0.280 -4.761 8.122 1.00 0.00 C ATOM 111 OG1 THR A 8 1.015 -5.977 7.918 1.00 0.00 O ATOM 112 CG2 THR A 8 -1.213 -5.022 7.964 1.00 0.00 C ATOM 0 H THR A 8 2.586 -3.467 8.119 1.00 0.00 H new ATOM 0 HA THR A 8 0.486 -4.001 6.121 1.00 0.00 H new ATOM 0 HB THR A 8 0.459 -4.397 9.134 1.00 0.00 H new ATOM 0 HG1 THR A 8 0.482 -6.594 7.374 1.00 0.00 H new ATOM 0 HG21 THR A 8 -1.526 -5.785 8.677 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.765 -4.101 8.152 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.417 -5.367 6.950 1.00 0.00 H new ATOM 120 N LEU A 9 -0.550 -1.764 6.455 1.00 0.00 N ATOM 121 CA LEU A 9 -1.203 -0.475 6.624 1.00 0.00 C ATOM 122 C LEU A 9 -2.700 -0.660 6.828 1.00 0.00 C ATOM 123 O LEU A 9 -3.361 -1.312 6.025 1.00 0.00 O ATOM 124 CB LEU A 9 -0.968 0.419 5.399 1.00 0.00 C ATOM 125 CG LEU A 9 0.457 0.969 5.217 1.00 0.00 C ATOM 126 CD1 LEU A 9 1.446 -0.134 4.872 1.00 0.00 C ATOM 127 CD2 LEU A 9 0.466 2.038 4.138 1.00 0.00 C ATOM 0 H LEU A 9 -0.627 -2.155 5.516 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.773 0.004 7.504 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.232 -0.148 4.506 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.655 1.263 5.455 1.00 0.00 H new ATOM 0 HG LEU A 9 0.770 1.407 6.165 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.441 0.294 4.751 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.463 -0.871 5.674 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.143 -0.616 3.942 1.00 0.00 H new ATOM 0 HD21 LEU A 9 1.479 2.422 4.015 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.125 1.608 3.197 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -0.199 2.852 4.427 1.00 0.00 H new ATOM 139 N GLN A 10 -3.231 -0.094 7.900 1.00 0.00 N ATOM 140 CA GLN A 10 -4.665 -0.140 8.142 1.00 0.00 C ATOM 141 C GLN A 10 -5.363 0.958 7.348 1.00 0.00 C ATOM 142 O GLN A 10 -5.038 2.139 7.474 1.00 0.00 O ATOM 143 CB GLN A 10 -5.005 -0.026 9.637 1.00 0.00 C ATOM 144 CG GLN A 10 -4.320 1.111 10.365 1.00 0.00 C ATOM 145 CD GLN A 10 -2.917 0.765 10.820 1.00 0.00 C ATOM 146 OE1 GLN A 10 -1.940 0.985 10.105 1.00 0.00 O ATOM 147 NE2 GLN A 10 -2.809 0.207 12.012 1.00 0.00 N ATOM 0 H GLN A 10 -2.695 0.400 8.613 1.00 0.00 H new ATOM 0 HA GLN A 10 -5.026 -1.112 7.806 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -6.083 0.094 9.741 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -4.740 -0.963 10.127 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -4.279 1.981 9.710 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -4.918 1.392 11.232 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -3.643 0.041 12.575 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -1.891 -0.058 12.370 1.00 0.00 H new ATOM 156 N VAL A 11 -6.318 0.552 6.526 1.00 0.00 N ATOM 157 CA VAL A 11 -6.969 1.455 5.594 1.00 0.00 C ATOM 158 C VAL A 11 -8.480 1.489 5.801 1.00 0.00 C ATOM 159 O VAL A 11 -9.131 0.450 5.924 1.00 0.00 O ATOM 160 CB VAL A 11 -6.644 1.063 4.131 1.00 0.00 C ATOM 161 CG1 VAL A 11 -6.745 -0.440 3.938 1.00 0.00 C ATOM 162 CG2 VAL A 11 -7.565 1.772 3.152 1.00 0.00 C ATOM 0 H VAL A 11 -6.661 -0.408 6.487 1.00 0.00 H new ATOM 0 HA VAL A 11 -6.580 2.454 5.789 1.00 0.00 H new ATOM 0 HB VAL A 11 -5.620 1.377 3.930 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -6.512 -0.690 2.903 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -6.038 -0.940 4.600 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -7.757 -0.770 4.172 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -7.311 1.476 2.134 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -8.599 1.499 3.362 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -7.446 2.850 3.256 1.00 0.00 H new ATOM 172 N GLU A 12 -9.020 2.694 5.865 1.00 0.00 N ATOM 173 CA GLU A 12 -10.458 2.889 5.926 1.00 0.00 C ATOM 174 C GLU A 12 -10.904 3.718 4.728 1.00 0.00 C ATOM 175 O GLU A 12 -10.151 4.567 4.243 1.00 0.00 O ATOM 176 CB GLU A 12 -10.855 3.575 7.235 1.00 0.00 C ATOM 177 CG GLU A 12 -10.461 2.784 8.473 1.00 0.00 C ATOM 178 CD GLU A 12 -10.930 3.424 9.762 1.00 0.00 C ATOM 179 OE1 GLU A 12 -12.106 3.219 10.137 1.00 0.00 O ATOM 180 OE2 GLU A 12 -10.123 4.115 10.423 1.00 0.00 O ATOM 0 H GLU A 12 -8.479 3.558 5.876 1.00 0.00 H new ATOM 0 HA GLU A 12 -10.953 1.918 5.895 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -10.388 4.559 7.277 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -11.933 3.733 7.242 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -10.876 1.779 8.402 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -9.376 2.680 8.500 1.00 0.00 H new ATOM 187 N GLY A 13 -12.106 3.456 4.235 1.00 0.00 N ATOM 188 CA GLY A 13 -12.608 4.190 3.090 1.00 0.00 C ATOM 189 C GLY A 13 -12.934 3.286 1.919 1.00 0.00 C ATOM 190 O GLY A 13 -13.612 3.697 0.979 1.00 0.00 O ATOM 0 H GLY A 13 -12.742 2.750 4.606 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -13.503 4.741 3.380 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -11.866 4.926 2.781 1.00 0.00 H new ATOM 194 N MET A 14 -12.448 2.055 1.969 1.00 0.00 N ATOM 195 CA MET A 14 -12.725 1.092 0.911 1.00 0.00 C ATOM 196 C MET A 14 -13.718 0.048 1.401 1.00 0.00 C ATOM 197 O MET A 14 -13.681 -0.353 2.563 1.00 0.00 O ATOM 198 CB MET A 14 -11.437 0.417 0.432 1.00 0.00 C ATOM 199 CG MET A 14 -10.804 -0.533 1.436 1.00 0.00 C ATOM 200 SD MET A 14 -9.321 -1.319 0.779 1.00 0.00 S ATOM 201 CE MET A 14 -8.990 -2.537 2.047 1.00 0.00 C ATOM 0 H MET A 14 -11.863 1.700 2.725 1.00 0.00 H new ATOM 0 HA MET A 14 -13.160 1.627 0.067 1.00 0.00 H new ATOM 0 HB2 MET A 14 -11.651 -0.134 -0.484 1.00 0.00 H new ATOM 0 HB3 MET A 14 -10.712 1.190 0.177 1.00 0.00 H new ATOM 0 HG2 MET A 14 -10.552 0.014 2.344 1.00 0.00 H new ATOM 0 HG3 MET A 14 -11.527 -1.299 1.716 1.00 0.00 H new ATOM 0 HE1 MET A 14 -8.103 -2.245 2.609 1.00 0.00 H new ATOM 0 HE2 MET A 14 -9.843 -2.600 2.722 1.00 0.00 H new ATOM 0 HE3 MET A 14 -8.822 -3.509 1.583 1.00 0.00 H new ATOM 211 N SER A 15 -14.620 -0.379 0.528 1.00 0.00 N ATOM 212 CA SER A 15 -15.627 -1.356 0.919 1.00 0.00 C ATOM 213 C SER A 15 -15.941 -2.347 -0.205 1.00 0.00 C ATOM 214 O SER A 15 -16.804 -3.213 -0.049 1.00 0.00 O ATOM 215 CB SER A 15 -16.907 -0.629 1.341 1.00 0.00 C ATOM 216 OG SER A 15 -16.644 0.316 2.370 1.00 0.00 O ATOM 0 H SER A 15 -14.676 -0.070 -0.442 1.00 0.00 H new ATOM 0 HA SER A 15 -15.225 -1.929 1.755 1.00 0.00 H new ATOM 0 HB2 SER A 15 -17.341 -0.122 0.480 1.00 0.00 H new ATOM 0 HB3 SER A 15 -17.643 -1.354 1.688 1.00 0.00 H new ATOM 0 HG SER A 15 -17.477 0.767 2.620 1.00 0.00 H new ATOM 222 N CYS A 16 -15.240 -2.241 -1.329 1.00 0.00 N ATOM 223 CA CYS A 16 -15.516 -3.110 -2.464 1.00 0.00 C ATOM 224 C CYS A 16 -14.234 -3.534 -3.170 1.00 0.00 C ATOM 225 O CYS A 16 -13.155 -2.997 -2.901 1.00 0.00 O ATOM 226 CB CYS A 16 -16.445 -2.409 -3.456 1.00 0.00 C ATOM 227 SG CYS A 16 -15.793 -0.854 -4.099 1.00 0.00 S ATOM 0 H CYS A 16 -14.486 -1.570 -1.477 1.00 0.00 H new ATOM 0 HA CYS A 16 -16.004 -4.006 -2.081 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -16.642 -3.081 -4.291 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -17.401 -2.217 -2.969 1.00 0.00 H new ATOM 0 HG CYS A 16 -16.404 -0.552 -5.206 1.00 0.00 H new ATOM 233 N GLY A 17 -14.367 -4.491 -4.083 1.00 0.00 N ATOM 234 CA GLY A 17 -13.226 -4.988 -4.826 1.00 0.00 C ATOM 235 C GLY A 17 -12.654 -3.952 -5.775 1.00 0.00 C ATOM 236 O GLY A 17 -11.472 -4.005 -6.119 1.00 0.00 O ATOM 0 H GLY A 17 -15.254 -4.934 -4.322 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -12.451 -5.303 -4.127 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -13.522 -5.871 -5.393 1.00 0.00 H new ATOM 240 N HIS A 18 -13.495 -3.013 -6.202 1.00 0.00 N ATOM 241 CA HIS A 18 -13.044 -1.896 -7.026 1.00 0.00 C ATOM 242 C HIS A 18 -11.936 -1.138 -6.303 1.00 0.00 C ATOM 243 O HIS A 18 -10.921 -0.778 -6.900 1.00 0.00 O ATOM 244 CB HIS A 18 -14.215 -0.956 -7.341 1.00 0.00 C ATOM 245 CG HIS A 18 -13.838 0.231 -8.181 1.00 0.00 C ATOM 246 ND1 HIS A 18 -13.889 1.529 -7.720 1.00 0.00 N ATOM 247 CD2 HIS A 18 -13.400 0.308 -9.461 1.00 0.00 C ATOM 248 CE1 HIS A 18 -13.500 2.352 -8.678 1.00 0.00 C ATOM 249 NE2 HIS A 18 -13.198 1.636 -9.745 1.00 0.00 N ATOM 0 H HIS A 18 -14.493 -3.004 -5.991 1.00 0.00 H new ATOM 0 HA HIS A 18 -12.654 -2.285 -7.967 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -14.992 -1.521 -7.856 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -14.646 -0.603 -6.404 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -13.239 -0.522 -10.133 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -13.439 3.428 -8.601 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -12.868 2.009 -10.635 1.00 0.00 H new ATOM 258 N CYS A 19 -12.140 -0.915 -5.012 1.00 0.00 N ATOM 259 CA CYS A 19 -11.139 -0.273 -4.178 1.00 0.00 C ATOM 260 C CYS A 19 -9.912 -1.166 -4.039 1.00 0.00 C ATOM 261 O CYS A 19 -8.786 -0.703 -4.196 1.00 0.00 O ATOM 262 CB CYS A 19 -11.725 0.037 -2.805 1.00 0.00 C ATOM 263 SG CYS A 19 -13.223 1.047 -2.855 1.00 0.00 S ATOM 0 H CYS A 19 -12.995 -1.172 -4.519 1.00 0.00 H new ATOM 0 HA CYS A 19 -10.835 0.661 -4.651 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -11.949 -0.901 -2.297 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -10.972 0.552 -2.208 1.00 0.00 H new ATOM 0 HG CYS A 19 -14.168 0.392 -3.462 1.00 0.00 H new ATOM 269 N VAL A 20 -10.149 -2.449 -3.755 1.00 0.00 N ATOM 270 CA VAL A 20 -9.078 -3.439 -3.652 1.00 0.00 C ATOM 271 C VAL A 20 -8.136 -3.353 -4.850 1.00 0.00 C ATOM 272 O VAL A 20 -6.925 -3.219 -4.686 1.00 0.00 O ATOM 273 CB VAL A 20 -9.656 -4.869 -3.566 1.00 0.00 C ATOM 274 CG1 VAL A 20 -8.553 -5.916 -3.555 1.00 0.00 C ATOM 275 CG2 VAL A 20 -10.530 -5.007 -2.335 1.00 0.00 C ATOM 0 H VAL A 20 -11.082 -2.827 -3.591 1.00 0.00 H new ATOM 0 HA VAL A 20 -8.520 -3.220 -2.741 1.00 0.00 H new ATOM 0 HB VAL A 20 -10.264 -5.039 -4.454 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -8.996 -6.910 -3.494 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -7.966 -5.836 -4.470 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -7.906 -5.753 -2.693 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -10.932 -6.019 -2.285 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -9.936 -4.808 -1.443 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -11.352 -4.293 -2.390 1.00 0.00 H new ATOM 285 N ASN A 21 -8.705 -3.421 -6.046 1.00 0.00 N ATOM 286 CA ASN A 21 -7.929 -3.328 -7.281 1.00 0.00 C ATOM 287 C ASN A 21 -7.180 -1.999 -7.360 1.00 0.00 C ATOM 288 O ASN A 21 -5.966 -1.972 -7.595 1.00 0.00 O ATOM 289 CB ASN A 21 -8.858 -3.482 -8.490 1.00 0.00 C ATOM 290 CG ASN A 21 -8.157 -3.298 -9.827 1.00 0.00 C ATOM 291 OD1 ASN A 21 -8.757 -2.796 -10.779 1.00 0.00 O ATOM 292 ND2 ASN A 21 -6.906 -3.721 -9.921 1.00 0.00 N ATOM 0 H ASN A 21 -9.708 -3.541 -6.190 1.00 0.00 H new ATOM 0 HA ASN A 21 -7.193 -4.132 -7.286 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -9.315 -4.471 -8.462 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -9.667 -2.755 -8.411 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -6.404 -3.637 -10.805 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.444 -4.131 -9.109 1.00 0.00 H new ATOM 299 N ALA A 22 -7.908 -0.909 -7.141 1.00 0.00 N ATOM 300 CA ALA A 22 -7.351 0.432 -7.249 1.00 0.00 C ATOM 301 C ALA A 22 -6.170 0.633 -6.307 1.00 0.00 C ATOM 302 O ALA A 22 -5.062 0.932 -6.753 1.00 0.00 O ATOM 303 CB ALA A 22 -8.425 1.473 -6.980 1.00 0.00 C ATOM 0 H ALA A 22 -8.895 -0.931 -6.885 1.00 0.00 H new ATOM 0 HA ALA A 22 -6.983 0.554 -8.268 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -7.994 2.471 -7.064 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -9.229 1.363 -7.708 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -8.823 1.334 -5.975 1.00 0.00 H new ATOM 309 N ILE A 23 -6.398 0.454 -5.009 1.00 0.00 N ATOM 310 CA ILE A 23 -5.360 0.714 -4.019 1.00 0.00 C ATOM 311 C ILE A 23 -4.181 -0.243 -4.198 1.00 0.00 C ATOM 312 O ILE A 23 -3.023 0.145 -4.011 1.00 0.00 O ATOM 313 CB ILE A 23 -5.897 0.634 -2.568 1.00 0.00 C ATOM 314 CG1 ILE A 23 -4.804 1.042 -1.578 1.00 0.00 C ATOM 315 CG2 ILE A 23 -6.416 -0.764 -2.242 1.00 0.00 C ATOM 316 CD1 ILE A 23 -5.293 1.144 -0.150 1.00 0.00 C ATOM 0 H ILE A 23 -7.285 0.133 -4.621 1.00 0.00 H new ATOM 0 HA ILE A 23 -5.017 1.735 -4.186 1.00 0.00 H new ATOM 0 HB ILE A 23 -6.733 1.327 -2.480 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -3.992 0.316 -1.625 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -4.390 2.003 -1.882 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -6.785 -0.785 -1.217 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -7.226 -1.020 -2.925 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -5.608 -1.487 -2.351 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -4.467 1.437 0.498 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -6.084 1.891 -0.089 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -5.681 0.177 0.172 1.00 0.00 H new ATOM 328 N GLU A 24 -4.480 -1.478 -4.595 1.00 0.00 N ATOM 329 CA GLU A 24 -3.450 -2.476 -4.833 1.00 0.00 C ATOM 330 C GLU A 24 -2.447 -1.966 -5.857 1.00 0.00 C ATOM 331 O GLU A 24 -1.244 -1.959 -5.602 1.00 0.00 O ATOM 332 CB GLU A 24 -4.074 -3.785 -5.318 1.00 0.00 C ATOM 333 CG GLU A 24 -3.072 -4.907 -5.518 1.00 0.00 C ATOM 334 CD GLU A 24 -3.719 -6.170 -6.040 1.00 0.00 C ATOM 335 OE1 GLU A 24 -4.028 -6.227 -7.249 1.00 0.00 O ATOM 336 OE2 GLU A 24 -3.924 -7.112 -5.249 1.00 0.00 O ATOM 0 H GLU A 24 -5.431 -1.808 -4.758 1.00 0.00 H new ATOM 0 HA GLU A 24 -2.930 -2.664 -3.894 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -4.826 -4.107 -4.597 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -4.592 -3.602 -6.259 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -2.301 -4.582 -6.216 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -2.576 -5.121 -4.571 1.00 0.00 H new ATOM 343 N SER A 25 -2.939 -1.520 -7.007 1.00 0.00 N ATOM 344 CA SER A 25 -2.050 -1.013 -8.037 1.00 0.00 C ATOM 345 C SER A 25 -1.475 0.342 -7.659 1.00 0.00 C ATOM 346 O SER A 25 -0.331 0.632 -7.978 1.00 0.00 O ATOM 347 CB SER A 25 -2.742 -0.905 -9.383 1.00 0.00 C ATOM 348 OG SER A 25 -3.248 -2.161 -9.804 1.00 0.00 O ATOM 0 H SER A 25 -3.931 -1.500 -7.244 1.00 0.00 H new ATOM 0 HA SER A 25 -1.238 -1.735 -8.121 1.00 0.00 H new ATOM 0 HB2 SER A 25 -3.558 -0.185 -9.318 1.00 0.00 H new ATOM 0 HB3 SER A 25 -2.040 -0.526 -10.126 1.00 0.00 H new ATOM 0 HG SER A 25 -3.690 -2.061 -10.673 1.00 0.00 H new ATOM 354 N SER A 26 -2.260 1.161 -6.967 1.00 0.00 N ATOM 355 CA SER A 26 -1.802 2.491 -6.570 1.00 0.00 C ATOM 356 C SER A 26 -0.472 2.390 -5.837 1.00 0.00 C ATOM 357 O SER A 26 0.424 3.204 -6.047 1.00 0.00 O ATOM 358 CB SER A 26 -2.844 3.179 -5.686 1.00 0.00 C ATOM 359 OG SER A 26 -4.075 3.338 -6.372 1.00 0.00 O ATOM 0 H SER A 26 -3.209 0.932 -6.671 1.00 0.00 H new ATOM 0 HA SER A 26 -1.664 3.092 -7.469 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.002 2.592 -4.782 1.00 0.00 H new ATOM 0 HB3 SER A 26 -2.471 4.154 -5.372 1.00 0.00 H new ATOM 0 HG SER A 26 -4.490 2.461 -6.507 1.00 0.00 H new ATOM 365 N VAL A 27 -0.352 1.375 -4.992 1.00 0.00 N ATOM 366 CA VAL A 27 0.898 1.106 -4.302 1.00 0.00 C ATOM 367 C VAL A 27 1.858 0.303 -5.186 1.00 0.00 C ATOM 368 O VAL A 27 3.052 0.581 -5.229 1.00 0.00 O ATOM 369 CB VAL A 27 0.659 0.335 -2.986 1.00 0.00 C ATOM 370 CG1 VAL A 27 1.955 0.190 -2.204 1.00 0.00 C ATOM 371 CG2 VAL A 27 -0.400 1.029 -2.145 1.00 0.00 C ATOM 0 H VAL A 27 -1.106 0.725 -4.769 1.00 0.00 H new ATOM 0 HA VAL A 27 1.346 2.073 -4.072 1.00 0.00 H new ATOM 0 HB VAL A 27 0.299 -0.663 -3.236 1.00 0.00 H new ATOM 0 HG11 VAL A 27 1.763 -0.356 -1.280 1.00 0.00 H new ATOM 0 HG12 VAL A 27 2.683 -0.356 -2.804 1.00 0.00 H new ATOM 0 HG13 VAL A 27 2.349 1.178 -1.966 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -0.555 0.471 -1.222 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -0.070 2.040 -1.907 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -1.335 1.074 -2.703 1.00 0.00 H new ATOM 381 N LYS A 28 1.324 -0.680 -5.907 1.00 0.00 N ATOM 382 CA LYS A 28 2.154 -1.638 -6.644 1.00 0.00 C ATOM 383 C LYS A 28 2.829 -1.015 -7.870 1.00 0.00 C ATOM 384 O LYS A 28 3.939 -1.414 -8.237 1.00 0.00 O ATOM 385 CB LYS A 28 1.319 -2.840 -7.085 1.00 0.00 C ATOM 386 CG LYS A 28 2.165 -4.007 -7.548 1.00 0.00 C ATOM 387 CD LYS A 28 1.331 -5.078 -8.217 1.00 0.00 C ATOM 388 CE LYS A 28 2.180 -6.278 -8.595 1.00 0.00 C ATOM 389 NZ LYS A 28 3.369 -5.893 -9.403 1.00 0.00 N ATOM 0 H LYS A 28 0.320 -0.837 -5.999 1.00 0.00 H new ATOM 0 HA LYS A 28 2.939 -1.958 -5.959 1.00 0.00 H new ATOM 0 HB2 LYS A 28 0.688 -3.161 -6.256 1.00 0.00 H new ATOM 0 HB3 LYS A 28 0.654 -2.537 -7.893 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.925 -3.651 -8.244 1.00 0.00 H new ATOM 0 HG3 LYS A 28 2.690 -4.436 -6.695 1.00 0.00 H new ATOM 0 HD2 LYS A 28 0.531 -5.392 -7.546 1.00 0.00 H new ATOM 0 HD3 LYS A 28 0.857 -4.669 -9.109 1.00 0.00 H new ATOM 0 HE2 LYS A 28 2.508 -6.789 -7.690 1.00 0.00 H new ATOM 0 HE3 LYS A 28 1.574 -6.987 -9.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 3.795 -6.744 -9.822 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 3.078 -5.243 -10.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 4.066 -5.422 -8.792 1.00 0.00 H new ATOM 403 N GLU A 29 2.156 -0.060 -8.510 1.00 0.00 N ATOM 404 CA GLU A 29 2.704 0.617 -9.685 1.00 0.00 C ATOM 405 C GLU A 29 3.963 1.373 -9.317 1.00 0.00 C ATOM 406 O GLU A 29 4.869 1.539 -10.134 1.00 0.00 O ATOM 407 CB GLU A 29 1.700 1.612 -10.264 1.00 0.00 C ATOM 408 CG GLU A 29 0.450 0.972 -10.830 1.00 0.00 C ATOM 409 CD GLU A 29 -0.534 2.001 -11.344 1.00 0.00 C ATOM 410 OE1 GLU A 29 -0.870 2.942 -10.590 1.00 0.00 O ATOM 411 OE2 GLU A 29 -0.972 1.884 -12.505 1.00 0.00 O ATOM 0 H GLU A 29 1.229 0.263 -8.234 1.00 0.00 H new ATOM 0 HA GLU A 29 2.927 -0.149 -10.428 1.00 0.00 H new ATOM 0 HB2 GLU A 29 1.413 2.317 -9.484 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.188 2.188 -11.050 1.00 0.00 H new ATOM 0 HG2 GLU A 29 0.724 0.297 -11.641 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -0.028 0.367 -10.059 1.00 0.00 H new ATOM 418 N LEU A 30 3.990 1.833 -8.078 1.00 0.00 N ATOM 419 CA LEU A 30 5.097 2.642 -7.572 1.00 0.00 C ATOM 420 C LEU A 30 6.436 1.933 -7.743 1.00 0.00 C ATOM 421 O LEU A 30 6.560 0.729 -7.505 1.00 0.00 O ATOM 422 CB LEU A 30 4.884 2.996 -6.098 1.00 0.00 C ATOM 423 CG LEU A 30 3.620 3.798 -5.796 1.00 0.00 C ATOM 424 CD1 LEU A 30 3.619 4.262 -4.350 1.00 0.00 C ATOM 425 CD2 LEU A 30 3.489 4.984 -6.741 1.00 0.00 C ATOM 0 H LEU A 30 3.253 1.660 -7.395 1.00 0.00 H new ATOM 0 HA LEU A 30 5.118 3.560 -8.160 1.00 0.00 H new ATOM 0 HB2 LEU A 30 4.855 2.072 -5.520 1.00 0.00 H new ATOM 0 HB3 LEU A 30 5.747 3.564 -5.749 1.00 0.00 H new ATOM 0 HG LEU A 30 2.759 3.148 -5.951 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.711 4.832 -4.151 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.655 3.395 -3.690 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.490 4.892 -4.169 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.581 5.539 -6.505 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.354 5.638 -6.626 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.439 4.626 -7.769 1.00 0.00 H new ATOM 437 N ASN A 31 7.437 2.696 -8.158 1.00 0.00 N ATOM 438 CA ASN A 31 8.767 2.155 -8.402 1.00 0.00 C ATOM 439 C ASN A 31 9.473 1.862 -7.086 1.00 0.00 C ATOM 440 O ASN A 31 9.672 2.759 -6.265 1.00 0.00 O ATOM 441 CB ASN A 31 9.594 3.142 -9.225 1.00 0.00 C ATOM 442 CG ASN A 31 10.963 2.599 -9.584 1.00 0.00 C ATOM 443 OD1 ASN A 31 11.137 1.394 -9.770 1.00 0.00 O ATOM 444 ND2 ASN A 31 11.943 3.483 -9.687 1.00 0.00 N ATOM 0 H ASN A 31 7.353 3.697 -8.334 1.00 0.00 H new ATOM 0 HA ASN A 31 8.663 1.224 -8.959 1.00 0.00 H new ATOM 0 HB2 ASN A 31 9.054 3.389 -10.139 1.00 0.00 H new ATOM 0 HB3 ASN A 31 9.711 4.069 -8.664 1.00 0.00 H new ATOM 0 HD21 ASN A 31 12.885 3.175 -9.929 1.00 0.00 H new ATOM 0 HD22 ASN A 31 11.756 4.473 -9.525 1.00 0.00 H new ATOM 451 N GLY A 32 9.845 0.605 -6.890 1.00 0.00 N ATOM 452 CA GLY A 32 10.485 0.201 -5.660 1.00 0.00 C ATOM 453 C GLY A 32 9.608 -0.743 -4.870 1.00 0.00 C ATOM 454 O GLY A 32 9.998 -1.235 -3.814 1.00 0.00 O ATOM 0 H GLY A 32 9.713 -0.145 -7.568 1.00 0.00 H new ATOM 0 HA2 GLY A 32 11.435 -0.283 -5.884 1.00 0.00 H new ATOM 0 HA3 GLY A 32 10.710 1.081 -5.058 1.00 0.00 H new ATOM 458 N VAL A 33 8.427 -1.008 -5.401 1.00 0.00 N ATOM 459 CA VAL A 33 7.467 -1.866 -4.748 1.00 0.00 C ATOM 460 C VAL A 33 7.482 -3.243 -5.381 1.00 0.00 C ATOM 461 O VAL A 33 7.323 -3.396 -6.596 1.00 0.00 O ATOM 462 CB VAL A 33 6.047 -1.274 -4.812 1.00 0.00 C ATOM 463 CG1 VAL A 33 5.029 -2.249 -4.246 1.00 0.00 C ATOM 464 CG2 VAL A 33 5.997 0.045 -4.063 1.00 0.00 C ATOM 0 H VAL A 33 8.112 -0.633 -6.296 1.00 0.00 H new ATOM 0 HA VAL A 33 7.752 -1.947 -3.699 1.00 0.00 H new ATOM 0 HB VAL A 33 5.795 -1.093 -5.857 1.00 0.00 H new ATOM 0 HG11 VAL A 33 4.033 -1.809 -4.302 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.050 -3.173 -4.824 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.272 -2.466 -3.206 1.00 0.00 H new ATOM 0 HG21 VAL A 33 4.988 0.455 -4.115 1.00 0.00 H new ATOM 0 HG22 VAL A 33 6.269 -0.118 -3.020 1.00 0.00 H new ATOM 0 HG23 VAL A 33 6.697 0.747 -4.515 1.00 0.00 H new ATOM 474 N GLU A 34 7.682 -4.234 -4.542 1.00 0.00 N ATOM 475 CA GLU A 34 7.801 -5.606 -4.983 1.00 0.00 C ATOM 476 C GLU A 34 6.426 -6.262 -5.086 1.00 0.00 C ATOM 477 O GLU A 34 5.977 -6.615 -6.178 1.00 0.00 O ATOM 478 CB GLU A 34 8.706 -6.359 -4.009 1.00 0.00 C ATOM 479 CG GLU A 34 8.583 -7.876 -4.066 1.00 0.00 C ATOM 480 CD GLU A 34 9.054 -8.466 -5.383 1.00 0.00 C ATOM 481 OE1 GLU A 34 8.235 -8.587 -6.318 1.00 0.00 O ATOM 482 OE2 GLU A 34 10.241 -8.828 -5.483 1.00 0.00 O ATOM 0 H GLU A 34 7.767 -4.112 -3.533 1.00 0.00 H new ATOM 0 HA GLU A 34 8.245 -5.636 -5.978 1.00 0.00 H new ATOM 0 HB2 GLU A 34 9.741 -6.085 -4.211 1.00 0.00 H new ATOM 0 HB3 GLU A 34 8.480 -6.028 -2.995 1.00 0.00 H new ATOM 0 HG2 GLU A 34 9.163 -8.312 -3.252 1.00 0.00 H new ATOM 0 HG3 GLU A 34 7.542 -8.156 -3.902 1.00 0.00 H new ATOM 489 N GLN A 35 5.748 -6.398 -3.957 1.00 0.00 N ATOM 490 CA GLN A 35 4.468 -7.086 -3.926 1.00 0.00 C ATOM 491 C GLN A 35 3.477 -6.359 -3.029 1.00 0.00 C ATOM 492 O GLN A 35 3.854 -5.779 -2.007 1.00 0.00 O ATOM 493 CB GLN A 35 4.648 -8.534 -3.461 1.00 0.00 C ATOM 494 CG GLN A 35 5.354 -8.659 -2.129 1.00 0.00 C ATOM 495 CD GLN A 35 5.504 -10.096 -1.677 1.00 0.00 C ATOM 496 OE1 GLN A 35 4.632 -10.639 -0.999 1.00 0.00 O ATOM 497 NE2 GLN A 35 6.611 -10.718 -2.046 1.00 0.00 N ATOM 0 H GLN A 35 6.062 -6.042 -3.054 1.00 0.00 H new ATOM 0 HA GLN A 35 4.065 -7.093 -4.939 1.00 0.00 H new ATOM 0 HB2 GLN A 35 3.669 -9.008 -3.390 1.00 0.00 H new ATOM 0 HB3 GLN A 35 5.213 -9.081 -4.215 1.00 0.00 H new ATOM 0 HG2 GLN A 35 6.340 -8.201 -2.201 1.00 0.00 H new ATOM 0 HG3 GLN A 35 4.798 -8.102 -1.375 1.00 0.00 H new ATOM 0 HE21 GLN A 35 7.308 -10.229 -2.608 1.00 0.00 H new ATOM 0 HE22 GLN A 35 6.768 -11.687 -1.768 1.00 0.00 H new ATOM 506 N VAL A 36 2.212 -6.388 -3.427 1.00 0.00 N ATOM 507 CA VAL A 36 1.147 -5.736 -2.679 1.00 0.00 C ATOM 508 C VAL A 36 -0.042 -6.673 -2.544 1.00 0.00 C ATOM 509 O VAL A 36 -0.612 -7.112 -3.544 1.00 0.00 O ATOM 510 CB VAL A 36 0.674 -4.429 -3.359 1.00 0.00 C ATOM 511 CG1 VAL A 36 -0.441 -3.776 -2.557 1.00 0.00 C ATOM 512 CG2 VAL A 36 1.830 -3.466 -3.538 1.00 0.00 C ATOM 0 H VAL A 36 1.897 -6.862 -4.273 1.00 0.00 H new ATOM 0 HA VAL A 36 1.551 -5.487 -1.698 1.00 0.00 H new ATOM 0 HB VAL A 36 0.284 -4.685 -4.344 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -0.758 -2.859 -3.054 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -1.286 -4.460 -2.485 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -0.079 -3.540 -1.556 1.00 0.00 H new ATOM 0 HG21 VAL A 36 1.473 -2.555 -4.018 1.00 0.00 H new ATOM 0 HG22 VAL A 36 2.254 -3.221 -2.564 1.00 0.00 H new ATOM 0 HG23 VAL A 36 2.596 -3.928 -4.161 1.00 0.00 H new ATOM 522 N LYS A 37 -0.404 -6.990 -1.313 1.00 0.00 N ATOM 523 CA LYS A 37 -1.570 -7.813 -1.060 1.00 0.00 C ATOM 524 C LYS A 37 -2.511 -7.104 -0.092 1.00 0.00 C ATOM 525 O LYS A 37 -2.323 -7.119 1.125 1.00 0.00 O ATOM 526 CB LYS A 37 -1.164 -9.206 -0.553 1.00 0.00 C ATOM 527 CG LYS A 37 -0.220 -9.200 0.639 1.00 0.00 C ATOM 528 CD LYS A 37 0.349 -10.586 0.900 1.00 0.00 C ATOM 529 CE LYS A 37 1.226 -10.607 2.140 1.00 0.00 C ATOM 530 NZ LYS A 37 0.432 -10.474 3.392 1.00 0.00 N ATOM 0 H LYS A 37 0.093 -6.689 -0.475 1.00 0.00 H new ATOM 0 HA LYS A 37 -2.106 -7.963 -1.997 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -2.065 -9.756 -0.282 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -0.692 -9.751 -1.370 1.00 0.00 H new ATOM 0 HG2 LYS A 37 0.594 -8.499 0.457 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -0.751 -8.850 1.524 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -0.467 -11.298 1.019 1.00 0.00 H new ATOM 0 HD3 LYS A 37 0.931 -10.909 0.037 1.00 0.00 H new ATOM 0 HE2 LYS A 37 1.791 -11.539 2.167 1.00 0.00 H new ATOM 0 HE3 LYS A 37 1.951 -9.795 2.084 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 1.076 -10.408 4.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -0.153 -9.615 3.343 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -0.183 -11.306 3.503 1.00 0.00 H new ATOM 544 N VAL A 38 -3.499 -6.431 -0.660 1.00 0.00 N ATOM 545 CA VAL A 38 -4.498 -5.724 0.122 1.00 0.00 C ATOM 546 C VAL A 38 -5.608 -6.680 0.549 1.00 0.00 C ATOM 547 O VAL A 38 -6.022 -7.549 -0.222 1.00 0.00 O ATOM 548 CB VAL A 38 -5.088 -4.534 -0.675 1.00 0.00 C ATOM 549 CG1 VAL A 38 -5.580 -4.987 -2.039 1.00 0.00 C ATOM 550 CG2 VAL A 38 -6.213 -3.865 0.097 1.00 0.00 C ATOM 0 H VAL A 38 -3.630 -6.360 -1.669 1.00 0.00 H new ATOM 0 HA VAL A 38 -4.013 -5.326 1.013 1.00 0.00 H new ATOM 0 HB VAL A 38 -4.292 -3.804 -0.820 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -5.990 -4.134 -2.580 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -4.749 -5.409 -2.604 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -6.355 -5.743 -1.914 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -6.609 -3.033 -0.485 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -7.007 -4.588 0.283 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -5.831 -3.493 1.048 1.00 0.00 H new ATOM 560 N GLN A 39 -6.064 -6.538 1.784 1.00 0.00 N ATOM 561 CA GLN A 39 -7.114 -7.392 2.304 1.00 0.00 C ATOM 562 C GLN A 39 -8.369 -6.579 2.606 1.00 0.00 C ATOM 563 O GLN A 39 -8.381 -5.747 3.515 1.00 0.00 O ATOM 564 CB GLN A 39 -6.633 -8.124 3.557 1.00 0.00 C ATOM 565 CG GLN A 39 -5.421 -9.004 3.307 1.00 0.00 C ATOM 566 CD GLN A 39 -4.980 -9.758 4.543 1.00 0.00 C ATOM 567 OE1 GLN A 39 -4.171 -9.267 5.328 1.00 0.00 O ATOM 568 NE2 GLN A 39 -5.493 -10.965 4.712 1.00 0.00 N ATOM 0 H GLN A 39 -5.722 -5.839 2.443 1.00 0.00 H new ATOM 0 HA GLN A 39 -7.363 -8.133 1.545 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -6.390 -7.392 4.327 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -7.446 -8.738 3.946 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -5.652 -9.717 2.515 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -4.597 -8.387 2.950 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -6.162 -11.334 4.036 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -5.220 -11.527 5.518 1.00 0.00 H new ATOM 577 N LEU A 40 -9.424 -6.832 1.839 1.00 0.00 N ATOM 578 CA LEU A 40 -10.667 -6.077 1.952 1.00 0.00 C ATOM 579 C LEU A 40 -11.401 -6.437 3.247 1.00 0.00 C ATOM 580 O LEU A 40 -12.020 -5.582 3.877 1.00 0.00 O ATOM 581 CB LEU A 40 -11.548 -6.358 0.719 1.00 0.00 C ATOM 582 CG LEU A 40 -12.743 -5.413 0.484 1.00 0.00 C ATOM 583 CD1 LEU A 40 -13.918 -5.763 1.383 1.00 0.00 C ATOM 584 CD2 LEU A 40 -12.331 -3.962 0.695 1.00 0.00 C ATOM 0 H LEU A 40 -9.442 -7.561 1.126 1.00 0.00 H new ATOM 0 HA LEU A 40 -10.440 -5.011 1.988 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -10.912 -6.327 -0.166 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -11.931 -7.375 0.801 1.00 0.00 H new ATOM 0 HG LEU A 40 -13.063 -5.541 -0.550 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -14.742 -5.076 1.189 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -14.241 -6.784 1.178 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -13.615 -5.681 2.427 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -13.189 -3.312 0.524 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -11.973 -3.830 1.716 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -11.536 -3.704 -0.004 1.00 0.00 H new ATOM 596 N ALA A 41 -11.300 -7.700 3.652 1.00 0.00 N ATOM 597 CA ALA A 41 -12.019 -8.188 4.825 1.00 0.00 C ATOM 598 C ALA A 41 -11.516 -7.532 6.107 1.00 0.00 C ATOM 599 O ALA A 41 -12.299 -7.231 7.007 1.00 0.00 O ATOM 600 CB ALA A 41 -11.898 -9.700 4.928 1.00 0.00 C ATOM 0 H ALA A 41 -10.728 -8.404 3.186 1.00 0.00 H new ATOM 0 HA ALA A 41 -13.069 -7.920 4.703 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -12.439 -10.049 5.807 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -12.321 -10.161 4.035 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -10.847 -9.976 5.015 1.00 0.00 H new ATOM 606 N GLU A 42 -10.212 -7.314 6.190 1.00 0.00 N ATOM 607 CA GLU A 42 -9.615 -6.716 7.376 1.00 0.00 C ATOM 608 C GLU A 42 -9.490 -5.204 7.241 1.00 0.00 C ATOM 609 O GLU A 42 -9.464 -4.482 8.241 1.00 0.00 O ATOM 610 CB GLU A 42 -8.242 -7.330 7.647 1.00 0.00 C ATOM 611 CG GLU A 42 -8.313 -8.739 8.205 1.00 0.00 C ATOM 612 CD GLU A 42 -6.954 -9.390 8.341 1.00 0.00 C ATOM 613 OE1 GLU A 42 -6.224 -9.069 9.305 1.00 0.00 O ATOM 614 OE2 GLU A 42 -6.611 -10.234 7.491 1.00 0.00 O ATOM 0 H GLU A 42 -9.547 -7.542 5.451 1.00 0.00 H new ATOM 0 HA GLU A 42 -10.276 -6.925 8.217 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -7.668 -7.342 6.720 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -7.700 -6.696 8.349 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -8.797 -8.713 9.181 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -8.939 -9.350 7.555 1.00 0.00 H new ATOM 621 N GLY A 43 -9.420 -4.722 6.009 1.00 0.00 N ATOM 622 CA GLY A 43 -9.190 -3.315 5.795 1.00 0.00 C ATOM 623 C GLY A 43 -7.743 -2.961 6.042 1.00 0.00 C ATOM 624 O GLY A 43 -7.436 -1.937 6.644 1.00 0.00 O ATOM 0 H GLY A 43 -9.518 -5.279 5.160 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -9.464 -3.049 4.774 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -9.829 -2.733 6.459 1.00 0.00 H new ATOM 628 N THR A 44 -6.852 -3.832 5.596 1.00 0.00 N ATOM 629 CA THR A 44 -5.426 -3.602 5.731 1.00 0.00 C ATOM 630 C THR A 44 -4.698 -3.918 4.427 1.00 0.00 C ATOM 631 O THR A 44 -5.113 -4.793 3.665 1.00 0.00 O ATOM 632 CB THR A 44 -4.829 -4.444 6.876 1.00 0.00 C ATOM 633 OG1 THR A 44 -5.313 -5.792 6.796 1.00 0.00 O ATOM 634 CG2 THR A 44 -5.178 -3.851 8.234 1.00 0.00 C ATOM 0 H THR A 44 -7.095 -4.709 5.135 1.00 0.00 H new ATOM 0 HA THR A 44 -5.289 -2.547 5.968 1.00 0.00 H new ATOM 0 HB THR A 44 -3.744 -4.439 6.770 1.00 0.00 H new ATOM 0 HG1 THR A 44 -4.928 -6.322 7.525 1.00 0.00 H new ATOM 0 HG21 THR A 44 -4.744 -4.466 9.022 1.00 0.00 H new ATOM 0 HG22 THR A 44 -4.779 -2.839 8.302 1.00 0.00 H new ATOM 0 HG23 THR A 44 -6.261 -3.823 8.351 1.00 0.00 H new ATOM 642 N VAL A 45 -3.638 -3.178 4.160 1.00 0.00 N ATOM 643 CA VAL A 45 -2.834 -3.392 2.973 1.00 0.00 C ATOM 644 C VAL A 45 -1.413 -3.739 3.373 1.00 0.00 C ATOM 645 O VAL A 45 -0.689 -2.898 3.907 1.00 0.00 O ATOM 646 CB VAL A 45 -2.810 -2.146 2.065 1.00 0.00 C ATOM 647 CG1 VAL A 45 -2.137 -2.460 0.740 1.00 0.00 C ATOM 648 CG2 VAL A 45 -4.216 -1.620 1.837 1.00 0.00 C ATOM 0 H VAL A 45 -3.312 -2.417 4.756 1.00 0.00 H new ATOM 0 HA VAL A 45 -3.284 -4.213 2.415 1.00 0.00 H new ATOM 0 HB VAL A 45 -2.232 -1.371 2.568 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -2.131 -1.567 0.115 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -1.112 -2.784 0.920 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -2.685 -3.254 0.233 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -4.176 -0.741 1.194 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -4.820 -2.392 1.360 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -4.663 -1.349 2.794 1.00 0.00 H new ATOM 658 N GLU A 46 -1.021 -4.980 3.145 1.00 0.00 N ATOM 659 CA GLU A 46 0.326 -5.404 3.478 1.00 0.00 C ATOM 660 C GLU A 46 1.205 -5.339 2.237 1.00 0.00 C ATOM 661 O GLU A 46 0.979 -6.059 1.261 1.00 0.00 O ATOM 662 CB GLU A 46 0.313 -6.812 4.062 1.00 0.00 C ATOM 663 CG GLU A 46 1.572 -7.168 4.834 1.00 0.00 C ATOM 664 CD GLU A 46 1.418 -8.456 5.611 1.00 0.00 C ATOM 665 OE1 GLU A 46 0.579 -8.499 6.537 1.00 0.00 O ATOM 666 OE2 GLU A 46 2.111 -9.441 5.285 1.00 0.00 O ATOM 0 H GLU A 46 -1.610 -5.705 2.735 1.00 0.00 H new ATOM 0 HA GLU A 46 0.736 -4.733 4.233 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -0.548 -6.913 4.723 1.00 0.00 H new ATOM 0 HB3 GLU A 46 0.179 -7.530 3.253 1.00 0.00 H new ATOM 0 HG2 GLU A 46 2.408 -7.261 4.140 1.00 0.00 H new ATOM 0 HG3 GLU A 46 1.817 -6.358 5.521 1.00 0.00 H new ATOM 673 N VAL A 47 2.193 -4.464 2.279 1.00 0.00 N ATOM 674 CA VAL A 47 3.025 -4.192 1.119 1.00 0.00 C ATOM 675 C VAL A 47 4.488 -4.505 1.410 1.00 0.00 C ATOM 676 O VAL A 47 4.971 -4.291 2.523 1.00 0.00 O ATOM 677 CB VAL A 47 2.908 -2.712 0.686 1.00 0.00 C ATOM 678 CG1 VAL A 47 3.677 -2.459 -0.601 1.00 0.00 C ATOM 679 CG2 VAL A 47 1.450 -2.307 0.524 1.00 0.00 C ATOM 0 H VAL A 47 2.441 -3.926 3.109 1.00 0.00 H new ATOM 0 HA VAL A 47 2.671 -4.834 0.313 1.00 0.00 H new ATOM 0 HB VAL A 47 3.348 -2.099 1.472 1.00 0.00 H new ATOM 0 HG11 VAL A 47 3.579 -1.411 -0.884 1.00 0.00 H new ATOM 0 HG12 VAL A 47 4.730 -2.696 -0.448 1.00 0.00 H new ATOM 0 HG13 VAL A 47 3.275 -3.088 -1.395 1.00 0.00 H new ATOM 0 HG21 VAL A 47 1.394 -1.262 0.219 1.00 0.00 H new ATOM 0 HG22 VAL A 47 0.981 -2.932 -0.236 1.00 0.00 H new ATOM 0 HG23 VAL A 47 0.929 -2.436 1.473 1.00 0.00 H new ATOM 689 N THR A 48 5.179 -5.025 0.410 1.00 0.00 N ATOM 690 CA THR A 48 6.608 -5.257 0.500 1.00 0.00 C ATOM 691 C THR A 48 7.348 -4.316 -0.447 1.00 0.00 C ATOM 692 O THR A 48 7.290 -4.481 -1.668 1.00 0.00 O ATOM 693 CB THR A 48 6.949 -6.717 0.151 1.00 0.00 C ATOM 694 OG1 THR A 48 6.165 -7.599 0.965 1.00 0.00 O ATOM 695 CG2 THR A 48 8.431 -7.007 0.358 1.00 0.00 C ATOM 0 H THR A 48 4.767 -5.297 -0.482 1.00 0.00 H new ATOM 0 HA THR A 48 6.923 -5.063 1.525 1.00 0.00 H new ATOM 0 HB THR A 48 6.718 -6.879 -0.902 1.00 0.00 H new ATOM 0 HG1 THR A 48 6.381 -8.529 0.742 1.00 0.00 H new ATOM 0 HG21 THR A 48 8.638 -8.046 0.103 1.00 0.00 H new ATOM 0 HG22 THR A 48 9.023 -6.352 -0.281 1.00 0.00 H new ATOM 0 HG23 THR A 48 8.694 -6.831 1.401 1.00 0.00 H new ATOM 703 N ILE A 49 8.016 -3.317 0.114 1.00 0.00 N ATOM 704 CA ILE A 49 8.706 -2.316 -0.691 1.00 0.00 C ATOM 705 C ILE A 49 10.206 -2.371 -0.461 1.00 0.00 C ATOM 706 O ILE A 49 10.666 -2.944 0.521 1.00 0.00 O ATOM 707 CB ILE A 49 8.243 -0.881 -0.352 1.00 0.00 C ATOM 708 CG1 ILE A 49 8.622 -0.529 1.092 1.00 0.00 C ATOM 709 CG2 ILE A 49 6.746 -0.740 -0.562 1.00 0.00 C ATOM 710 CD1 ILE A 49 8.530 0.950 1.410 1.00 0.00 C ATOM 0 H ILE A 49 8.095 -3.178 1.121 1.00 0.00 H new ATOM 0 HA ILE A 49 8.464 -2.547 -1.728 1.00 0.00 H new ATOM 0 HB ILE A 49 8.747 -0.185 -1.022 1.00 0.00 H new ATOM 0 HG12 ILE A 49 7.970 -1.078 1.772 1.00 0.00 H new ATOM 0 HG13 ILE A 49 9.640 -0.869 1.283 1.00 0.00 H new ATOM 0 HG21 ILE A 49 6.439 0.277 -0.318 1.00 0.00 H new ATOM 0 HG22 ILE A 49 6.503 -0.953 -1.603 1.00 0.00 H new ATOM 0 HG23 ILE A 49 6.220 -1.443 0.084 1.00 0.00 H new ATOM 0 HD11 ILE A 49 8.814 1.117 2.449 1.00 0.00 H new ATOM 0 HD12 ILE A 49 9.203 1.505 0.757 1.00 0.00 H new ATOM 0 HD13 ILE A 49 7.507 1.293 1.253 1.00 0.00 H new ATOM 722 N ASP A 50 10.958 -1.764 -1.361 1.00 0.00 N ATOM 723 CA ASP A 50 12.383 -1.573 -1.154 1.00 0.00 C ATOM 724 C ASP A 50 12.606 -0.183 -0.584 1.00 0.00 C ATOM 725 O ASP A 50 12.444 0.815 -1.289 1.00 0.00 O ATOM 726 CB ASP A 50 13.163 -1.716 -2.458 1.00 0.00 C ATOM 727 CG ASP A 50 14.653 -1.901 -2.223 1.00 0.00 C ATOM 728 OD1 ASP A 50 15.173 -1.432 -1.186 1.00 0.00 O ATOM 729 OD2 ASP A 50 15.313 -2.524 -3.075 1.00 0.00 O ATOM 0 H ASP A 50 10.606 -1.394 -2.244 1.00 0.00 H new ATOM 0 HA ASP A 50 12.741 -2.338 -0.465 1.00 0.00 H new ATOM 0 HB2 ASP A 50 12.777 -2.568 -3.018 1.00 0.00 H new ATOM 0 HB3 ASP A 50 13.002 -0.831 -3.074 1.00 0.00 H new ATOM 734 N SER A 51 12.986 -0.122 0.679 1.00 0.00 N ATOM 735 CA SER A 51 13.094 1.144 1.386 1.00 0.00 C ATOM 736 C SER A 51 14.337 1.927 0.956 1.00 0.00 C ATOM 737 O SER A 51 14.589 3.030 1.442 1.00 0.00 O ATOM 738 CB SER A 51 13.102 0.887 2.893 1.00 0.00 C ATOM 739 OG SER A 51 14.152 0.000 3.254 1.00 0.00 O ATOM 0 H SER A 51 13.227 -0.939 1.240 1.00 0.00 H new ATOM 0 HA SER A 51 12.230 1.757 1.132 1.00 0.00 H new ATOM 0 HB2 SER A 51 13.219 1.831 3.426 1.00 0.00 H new ATOM 0 HB3 SER A 51 12.144 0.466 3.199 1.00 0.00 H new ATOM 0 HG SER A 51 13.988 -0.881 2.856 1.00 0.00 H new ATOM 745 N SER A 52 15.112 1.355 0.043 1.00 0.00 N ATOM 746 CA SER A 52 16.265 2.043 -0.513 1.00 0.00 C ATOM 747 C SER A 52 15.853 2.834 -1.752 1.00 0.00 C ATOM 748 O SER A 52 16.611 3.664 -2.261 1.00 0.00 O ATOM 749 CB SER A 52 17.364 1.035 -0.861 1.00 0.00 C ATOM 750 OG SER A 52 18.579 1.684 -1.196 1.00 0.00 O ATOM 0 H SER A 52 14.961 0.416 -0.327 1.00 0.00 H new ATOM 0 HA SER A 52 16.656 2.738 0.230 1.00 0.00 H new ATOM 0 HB2 SER A 52 17.528 0.368 -0.015 1.00 0.00 H new ATOM 0 HB3 SER A 52 17.039 0.415 -1.697 1.00 0.00 H new ATOM 0 HG SER A 52 18.383 2.539 -1.634 1.00 0.00 H new ATOM 756 N VAL A 53 14.642 2.578 -2.225 1.00 0.00 N ATOM 757 CA VAL A 53 14.140 3.221 -3.426 1.00 0.00 C ATOM 758 C VAL A 53 12.915 4.066 -3.109 1.00 0.00 C ATOM 759 O VAL A 53 12.966 5.294 -3.164 1.00 0.00 O ATOM 760 CB VAL A 53 13.777 2.180 -4.501 1.00 0.00 C ATOM 761 CG1 VAL A 53 13.289 2.864 -5.768 1.00 0.00 C ATOM 762 CG2 VAL A 53 14.969 1.280 -4.789 1.00 0.00 C ATOM 0 H VAL A 53 13.988 1.926 -1.792 1.00 0.00 H new ATOM 0 HA VAL A 53 14.932 3.863 -3.811 1.00 0.00 H new ATOM 0 HB VAL A 53 12.965 1.559 -4.124 1.00 0.00 H new ATOM 0 HG11 VAL A 53 13.038 2.111 -6.515 1.00 0.00 H new ATOM 0 HG12 VAL A 53 12.405 3.460 -5.542 1.00 0.00 H new ATOM 0 HG13 VAL A 53 14.074 3.513 -6.157 1.00 0.00 H new ATOM 0 HG21 VAL A 53 14.697 0.549 -5.551 1.00 0.00 H new ATOM 0 HG22 VAL A 53 15.803 1.884 -5.146 1.00 0.00 H new ATOM 0 HG23 VAL A 53 15.262 0.761 -3.876 1.00 0.00 H new ATOM 772 N VAL A 54 11.823 3.401 -2.766 1.00 0.00 N ATOM 773 CA VAL A 54 10.594 4.086 -2.407 1.00 0.00 C ATOM 774 C VAL A 54 10.470 4.123 -0.887 1.00 0.00 C ATOM 775 O VAL A 54 10.886 3.182 -0.206 1.00 0.00 O ATOM 776 CB VAL A 54 9.354 3.398 -3.036 1.00 0.00 C ATOM 777 CG1 VAL A 54 9.154 2.000 -2.470 1.00 0.00 C ATOM 778 CG2 VAL A 54 8.105 4.244 -2.839 1.00 0.00 C ATOM 0 H VAL A 54 11.764 2.383 -2.729 1.00 0.00 H new ATOM 0 HA VAL A 54 10.633 5.102 -2.799 1.00 0.00 H new ATOM 0 HB VAL A 54 9.535 3.303 -4.107 1.00 0.00 H new ATOM 0 HG11 VAL A 54 8.278 1.543 -2.930 1.00 0.00 H new ATOM 0 HG12 VAL A 54 10.034 1.392 -2.682 1.00 0.00 H new ATOM 0 HG13 VAL A 54 9.007 2.062 -1.392 1.00 0.00 H new ATOM 0 HG21 VAL A 54 7.250 3.740 -3.289 1.00 0.00 H new ATOM 0 HG22 VAL A 54 7.925 4.384 -1.773 1.00 0.00 H new ATOM 0 HG23 VAL A 54 8.245 5.215 -3.314 1.00 0.00 H new ATOM 788 N THR A 55 9.935 5.199 -0.344 1.00 0.00 N ATOM 789 CA THR A 55 9.845 5.323 1.097 1.00 0.00 C ATOM 790 C THR A 55 8.400 5.198 1.570 1.00 0.00 C ATOM 791 O THR A 55 7.473 5.135 0.761 1.00 0.00 O ATOM 792 CB THR A 55 10.461 6.646 1.591 1.00 0.00 C ATOM 793 OG1 THR A 55 9.767 7.774 1.037 1.00 0.00 O ATOM 794 CG2 THR A 55 11.936 6.720 1.215 1.00 0.00 C ATOM 0 H THR A 55 9.561 5.989 -0.870 1.00 0.00 H new ATOM 0 HA THR A 55 10.420 4.504 1.528 1.00 0.00 H new ATOM 0 HB THR A 55 10.365 6.674 2.676 1.00 0.00 H new ATOM 0 HG1 THR A 55 9.691 7.667 0.066 1.00 0.00 H new ATOM 0 HG21 THR A 55 12.356 7.661 1.571 1.00 0.00 H new ATOM 0 HG22 THR A 55 12.470 5.888 1.673 1.00 0.00 H new ATOM 0 HG23 THR A 55 12.038 6.665 0.131 1.00 0.00 H new ATOM 802 N LEU A 56 8.221 5.168 2.882 1.00 0.00 N ATOM 803 CA LEU A 56 6.907 4.970 3.478 1.00 0.00 C ATOM 804 C LEU A 56 6.001 6.155 3.184 1.00 0.00 C ATOM 805 O LEU A 56 4.802 5.988 2.971 1.00 0.00 O ATOM 806 CB LEU A 56 7.014 4.774 4.997 1.00 0.00 C ATOM 807 CG LEU A 56 7.641 3.455 5.473 1.00 0.00 C ATOM 808 CD1 LEU A 56 9.124 3.388 5.135 1.00 0.00 C ATOM 809 CD2 LEU A 56 7.431 3.289 6.970 1.00 0.00 C ATOM 0 H LEU A 56 8.975 5.279 3.559 1.00 0.00 H new ATOM 0 HA LEU A 56 6.478 4.071 3.036 1.00 0.00 H new ATOM 0 HB2 LEU A 56 7.598 5.598 5.407 1.00 0.00 H new ATOM 0 HB3 LEU A 56 6.013 4.850 5.423 1.00 0.00 H new ATOM 0 HG LEU A 56 7.146 2.638 4.949 1.00 0.00 H new ATOM 0 HD11 LEU A 56 9.535 2.442 5.486 1.00 0.00 H new ATOM 0 HD12 LEU A 56 9.255 3.462 4.055 1.00 0.00 H new ATOM 0 HD13 LEU A 56 9.646 4.213 5.621 1.00 0.00 H new ATOM 0 HD21 LEU A 56 7.879 2.351 7.298 1.00 0.00 H new ATOM 0 HD22 LEU A 56 7.900 4.119 7.498 1.00 0.00 H new ATOM 0 HD23 LEU A 56 6.363 3.277 7.189 1.00 0.00 H new ATOM 821 N LYS A 57 6.583 7.351 3.169 1.00 0.00 N ATOM 822 CA LYS A 57 5.821 8.564 2.894 1.00 0.00 C ATOM 823 C LYS A 57 5.147 8.465 1.525 1.00 0.00 C ATOM 824 O LYS A 57 3.981 8.819 1.374 1.00 0.00 O ATOM 825 CB LYS A 57 6.720 9.800 2.953 1.00 0.00 C ATOM 826 CG LYS A 57 6.003 11.040 3.473 1.00 0.00 C ATOM 827 CD LYS A 57 4.868 11.478 2.555 1.00 0.00 C ATOM 828 CE LYS A 57 4.213 12.765 3.033 1.00 0.00 C ATOM 829 NZ LYS A 57 5.131 13.930 2.941 1.00 0.00 N ATOM 0 H LYS A 57 7.576 7.505 3.343 1.00 0.00 H new ATOM 0 HA LYS A 57 5.053 8.665 3.661 1.00 0.00 H new ATOM 0 HB2 LYS A 57 7.576 9.588 3.593 1.00 0.00 H new ATOM 0 HB3 LYS A 57 7.110 10.005 1.956 1.00 0.00 H new ATOM 0 HG2 LYS A 57 5.606 10.837 4.467 1.00 0.00 H new ATOM 0 HG3 LYS A 57 6.719 11.855 3.576 1.00 0.00 H new ATOM 0 HD2 LYS A 57 5.253 11.620 1.545 1.00 0.00 H new ATOM 0 HD3 LYS A 57 4.119 10.688 2.502 1.00 0.00 H new ATOM 0 HE2 LYS A 57 3.321 12.960 2.438 1.00 0.00 H new ATOM 0 HE3 LYS A 57 3.886 12.643 4.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 4.592 14.809 3.080 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 5.864 13.854 3.675 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 5.581 13.944 2.003 1.00 0.00 H new ATOM 843 N ASP A 58 5.882 7.955 0.538 1.00 0.00 N ATOM 844 CA ASP A 58 5.350 7.806 -0.816 1.00 0.00 C ATOM 845 C ASP A 58 4.142 6.888 -0.804 1.00 0.00 C ATOM 846 O ASP A 58 3.134 7.159 -1.454 1.00 0.00 O ATOM 847 CB ASP A 58 6.411 7.240 -1.764 1.00 0.00 C ATOM 848 CG ASP A 58 7.675 8.068 -1.802 1.00 0.00 C ATOM 849 OD1 ASP A 58 7.644 9.191 -2.349 1.00 0.00 O ATOM 850 OD2 ASP A 58 8.710 7.602 -1.280 1.00 0.00 O ATOM 0 H ASP A 58 6.845 7.639 0.650 1.00 0.00 H new ATOM 0 HA ASP A 58 5.055 8.793 -1.172 1.00 0.00 H new ATOM 0 HB2 ASP A 58 6.659 6.224 -1.457 1.00 0.00 H new ATOM 0 HB3 ASP A 58 5.995 7.177 -2.769 1.00 0.00 H new ATOM 855 N ILE A 59 4.254 5.812 -0.040 1.00 0.00 N ATOM 856 CA ILE A 59 3.187 4.833 0.079 1.00 0.00 C ATOM 857 C ILE A 59 1.972 5.440 0.786 1.00 0.00 C ATOM 858 O ILE A 59 0.837 5.297 0.331 1.00 0.00 O ATOM 859 CB ILE A 59 3.679 3.589 0.853 1.00 0.00 C ATOM 860 CG1 ILE A 59 4.931 2.999 0.185 1.00 0.00 C ATOM 861 CG2 ILE A 59 2.585 2.538 0.951 1.00 0.00 C ATOM 862 CD1 ILE A 59 4.728 2.592 -1.262 1.00 0.00 C ATOM 0 H ILE A 59 5.084 5.594 0.512 1.00 0.00 H new ATOM 0 HA ILE A 59 2.891 4.530 -0.926 1.00 0.00 H new ATOM 0 HB ILE A 59 3.938 3.903 1.864 1.00 0.00 H new ATOM 0 HG12 ILE A 59 5.736 3.732 0.235 1.00 0.00 H new ATOM 0 HG13 ILE A 59 5.257 2.128 0.754 1.00 0.00 H new ATOM 0 HG21 ILE A 59 2.959 1.674 1.500 1.00 0.00 H new ATOM 0 HG22 ILE A 59 1.725 2.956 1.474 1.00 0.00 H new ATOM 0 HG23 ILE A 59 2.286 2.229 -0.051 1.00 0.00 H new ATOM 0 HD11 ILE A 59 5.658 2.186 -1.660 1.00 0.00 H new ATOM 0 HD12 ILE A 59 3.947 1.834 -1.321 1.00 0.00 H new ATOM 0 HD13 ILE A 59 4.433 3.463 -1.847 1.00 0.00 H new ATOM 874 N VAL A 60 2.216 6.134 1.891 1.00 0.00 N ATOM 875 CA VAL A 60 1.145 6.789 2.636 1.00 0.00 C ATOM 876 C VAL A 60 0.461 7.857 1.781 1.00 0.00 C ATOM 877 O VAL A 60 -0.770 7.903 1.688 1.00 0.00 O ATOM 878 CB VAL A 60 1.674 7.430 3.940 1.00 0.00 C ATOM 879 CG1 VAL A 60 0.577 8.211 4.647 1.00 0.00 C ATOM 880 CG2 VAL A 60 2.242 6.363 4.862 1.00 0.00 C ATOM 0 H VAL A 60 3.146 6.258 2.292 1.00 0.00 H new ATOM 0 HA VAL A 60 0.418 6.020 2.898 1.00 0.00 H new ATOM 0 HB VAL A 60 2.470 8.126 3.677 1.00 0.00 H new ATOM 0 HG11 VAL A 60 0.975 8.652 5.561 1.00 0.00 H new ATOM 0 HG12 VAL A 60 0.213 9.002 3.991 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -0.245 7.540 4.896 1.00 0.00 H new ATOM 0 HG21 VAL A 60 2.610 6.830 5.775 1.00 0.00 H new ATOM 0 HG22 VAL A 60 1.461 5.644 5.111 1.00 0.00 H new ATOM 0 HG23 VAL A 60 3.062 5.849 4.361 1.00 0.00 H new ATOM 890 N ALA A 61 1.267 8.693 1.138 1.00 0.00 N ATOM 891 CA ALA A 61 0.757 9.789 0.331 1.00 0.00 C ATOM 892 C ALA A 61 -0.103 9.280 -0.816 1.00 0.00 C ATOM 893 O ALA A 61 -1.198 9.786 -1.044 1.00 0.00 O ATOM 894 CB ALA A 61 1.904 10.637 -0.201 1.00 0.00 C ATOM 0 H ALA A 61 2.285 8.630 1.162 1.00 0.00 H new ATOM 0 HA ALA A 61 0.128 10.409 0.970 1.00 0.00 H new ATOM 0 HB1 ALA A 61 1.504 11.453 -0.803 1.00 0.00 H new ATOM 0 HB2 ALA A 61 2.472 11.047 0.635 1.00 0.00 H new ATOM 0 HB3 ALA A 61 2.558 10.019 -0.816 1.00 0.00 H new ATOM 900 N VAL A 62 0.381 8.261 -1.522 1.00 0.00 N ATOM 901 CA VAL A 62 -0.338 7.733 -2.676 1.00 0.00 C ATOM 902 C VAL A 62 -1.668 7.104 -2.262 1.00 0.00 C ATOM 903 O VAL A 62 -2.691 7.323 -2.907 1.00 0.00 O ATOM 904 CB VAL A 62 0.509 6.714 -3.479 1.00 0.00 C ATOM 905 CG1 VAL A 62 0.836 5.487 -2.656 1.00 0.00 C ATOM 906 CG2 VAL A 62 -0.189 6.329 -4.779 1.00 0.00 C ATOM 0 H VAL A 62 1.261 7.788 -1.317 1.00 0.00 H new ATOM 0 HA VAL A 62 -0.541 8.582 -3.329 1.00 0.00 H new ATOM 0 HB VAL A 62 1.452 7.199 -3.730 1.00 0.00 H new ATOM 0 HG11 VAL A 62 1.431 4.796 -3.253 1.00 0.00 H new ATOM 0 HG12 VAL A 62 1.401 5.782 -1.772 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -0.088 4.998 -2.349 1.00 0.00 H new ATOM 0 HG21 VAL A 62 0.426 5.613 -5.324 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -1.156 5.879 -4.553 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -0.337 7.219 -5.390 1.00 0.00 H new ATOM 916 N ILE A 63 -1.656 6.349 -1.169 1.00 0.00 N ATOM 917 CA ILE A 63 -2.864 5.688 -0.687 1.00 0.00 C ATOM 918 C ILE A 63 -3.943 6.703 -0.314 1.00 0.00 C ATOM 919 O ILE A 63 -5.088 6.597 -0.756 1.00 0.00 O ATOM 920 CB ILE A 63 -2.574 4.776 0.523 1.00 0.00 C ATOM 921 CG1 ILE A 63 -1.715 3.587 0.089 1.00 0.00 C ATOM 922 CG2 ILE A 63 -3.869 4.294 1.158 1.00 0.00 C ATOM 923 CD1 ILE A 63 -1.408 2.611 1.206 1.00 0.00 C ATOM 0 H ILE A 63 -0.826 6.180 -0.601 1.00 0.00 H new ATOM 0 HA ILE A 63 -3.228 5.069 -1.507 1.00 0.00 H new ATOM 0 HB ILE A 63 -2.026 5.353 1.268 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -2.226 3.056 -0.714 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -0.777 3.960 -0.322 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -3.640 3.653 2.009 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -4.450 5.152 1.496 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -4.446 3.731 0.425 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -0.795 1.797 0.819 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -0.868 3.126 2.001 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -2.340 2.208 1.603 1.00 0.00 H new ATOM 935 N GLU A 64 -3.577 7.701 0.478 1.00 0.00 N ATOM 936 CA GLU A 64 -4.550 8.687 0.931 1.00 0.00 C ATOM 937 C GLU A 64 -4.943 9.622 -0.205 1.00 0.00 C ATOM 938 O GLU A 64 -6.041 10.176 -0.207 1.00 0.00 O ATOM 939 CB GLU A 64 -4.028 9.483 2.128 1.00 0.00 C ATOM 940 CG GLU A 64 -3.654 8.604 3.311 1.00 0.00 C ATOM 941 CD GLU A 64 -3.622 9.359 4.622 1.00 0.00 C ATOM 942 OE1 GLU A 64 -2.591 9.995 4.929 1.00 0.00 O ATOM 943 OE2 GLU A 64 -4.627 9.306 5.363 1.00 0.00 O ATOM 0 H GLU A 64 -2.627 7.849 0.817 1.00 0.00 H new ATOM 0 HA GLU A 64 -5.438 8.145 1.255 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -3.155 10.059 1.821 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -4.789 10.198 2.441 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -4.368 7.784 3.388 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -2.676 8.159 3.131 1.00 0.00 H new ATOM 950 N ASP A 65 -4.052 9.784 -1.179 1.00 0.00 N ATOM 951 CA ASP A 65 -4.358 10.573 -2.371 1.00 0.00 C ATOM 952 C ASP A 65 -5.488 9.926 -3.159 1.00 0.00 C ATOM 953 O ASP A 65 -6.297 10.610 -3.787 1.00 0.00 O ATOM 954 CB ASP A 65 -3.126 10.719 -3.269 1.00 0.00 C ATOM 955 CG ASP A 65 -3.446 11.421 -4.575 1.00 0.00 C ATOM 956 OD1 ASP A 65 -3.666 12.649 -4.557 1.00 0.00 O ATOM 957 OD2 ASP A 65 -3.474 10.747 -5.627 1.00 0.00 O ATOM 0 H ASP A 65 -3.115 9.381 -1.168 1.00 0.00 H new ATOM 0 HA ASP A 65 -4.667 11.565 -2.042 1.00 0.00 H new ATOM 0 HB2 ASP A 65 -2.356 11.278 -2.738 1.00 0.00 H new ATOM 0 HB3 ASP A 65 -2.714 9.732 -3.481 1.00 0.00 H new ATOM 962 N GLN A 66 -5.549 8.600 -3.104 1.00 0.00 N ATOM 963 CA GLN A 66 -6.607 7.851 -3.769 1.00 0.00 C ATOM 964 C GLN A 66 -7.940 8.053 -3.053 1.00 0.00 C ATOM 965 O GLN A 66 -8.993 7.684 -3.567 1.00 0.00 O ATOM 966 CB GLN A 66 -6.260 6.360 -3.820 1.00 0.00 C ATOM 967 CG GLN A 66 -4.948 6.059 -4.525 1.00 0.00 C ATOM 968 CD GLN A 66 -4.951 6.459 -5.988 1.00 0.00 C ATOM 969 OE1 GLN A 66 -6.102 6.358 -6.637 1.00 0.00 O flip ATOM 970 NE2 GLN A 66 -3.920 6.846 -6.538 1.00 0.00 N flip ATOM 0 H GLN A 66 -4.875 8.021 -2.604 1.00 0.00 H new ATOM 0 HA GLN A 66 -6.698 8.225 -4.789 1.00 0.00 H new ATOM 0 HB2 GLN A 66 -6.212 5.973 -2.802 1.00 0.00 H new ATOM 0 HB3 GLN A 66 -7.064 5.826 -4.326 1.00 0.00 H new ATOM 0 HG2 GLN A 66 -4.140 6.582 -4.014 1.00 0.00 H new ATOM 0 HG3 GLN A 66 -4.737 4.992 -4.447 1.00 0.00 H new ATOM 0 HE21 GLN A 66 -3.052 6.911 -6.006 1.00 0.00 H new ATOM 0 HE22 GLN A 66 -3.934 7.102 -7.525 1.00 0.00 H new ATOM 979 N GLY A 67 -7.882 8.634 -1.861 1.00 0.00 N ATOM 980 CA GLY A 67 -9.092 8.935 -1.126 1.00 0.00 C ATOM 981 C GLY A 67 -9.253 8.086 0.117 1.00 0.00 C ATOM 982 O GLY A 67 -10.305 8.112 0.751 1.00 0.00 O ATOM 0 H GLY A 67 -7.017 8.902 -1.391 1.00 0.00 H new ATOM 0 HA2 GLY A 67 -9.087 9.988 -0.843 1.00 0.00 H new ATOM 0 HA3 GLY A 67 -9.953 8.784 -1.777 1.00 0.00 H new ATOM 986 N TYR A 68 -8.214 7.340 0.477 1.00 0.00 N ATOM 987 CA TYR A 68 -8.287 6.454 1.633 1.00 0.00 C ATOM 988 C TYR A 68 -7.713 7.115 2.874 1.00 0.00 C ATOM 989 O TYR A 68 -6.900 8.032 2.781 1.00 0.00 O ATOM 990 CB TYR A 68 -7.542 5.149 1.367 1.00 0.00 C ATOM 991 CG TYR A 68 -8.010 4.428 0.122 1.00 0.00 C ATOM 992 CD1 TYR A 68 -9.263 3.829 0.070 1.00 0.00 C ATOM 993 CD2 TYR A 68 -7.204 4.356 -1.006 1.00 0.00 C ATOM 994 CE1 TYR A 68 -9.695 3.174 -1.068 1.00 0.00 C ATOM 995 CE2 TYR A 68 -7.630 3.704 -2.147 1.00 0.00 C ATOM 996 CZ TYR A 68 -8.875 3.117 -2.173 1.00 0.00 C ATOM 997 OH TYR A 68 -9.300 2.470 -3.310 1.00 0.00 O ATOM 0 H TYR A 68 -7.318 7.331 -0.011 1.00 0.00 H new ATOM 0 HA TYR A 68 -9.341 6.238 1.805 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -6.477 5.361 1.276 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -7.663 4.489 2.226 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -9.910 3.876 0.933 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -6.228 4.817 -0.991 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -10.670 2.710 -1.090 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -6.989 3.655 -3.015 1.00 0.00 H new ATOM 0 HH TYR A 68 -8.603 2.523 -3.996 1.00 0.00 H new ATOM 1007 N ASP A 69 -8.146 6.644 4.032 1.00 0.00 N ATOM 1008 CA ASP A 69 -7.611 7.121 5.298 1.00 0.00 C ATOM 1009 C ASP A 69 -6.791 6.024 5.958 1.00 0.00 C ATOM 1010 O ASP A 69 -7.327 4.989 6.360 1.00 0.00 O ATOM 1011 CB ASP A 69 -8.733 7.582 6.234 1.00 0.00 C ATOM 1012 CG ASP A 69 -9.382 8.869 5.766 1.00 0.00 C ATOM 1013 OD1 ASP A 69 -10.309 8.809 4.932 1.00 0.00 O ATOM 1014 OD2 ASP A 69 -8.960 9.953 6.220 1.00 0.00 O ATOM 0 H ASP A 69 -8.869 5.930 4.122 1.00 0.00 H new ATOM 0 HA ASP A 69 -6.969 7.979 5.098 1.00 0.00 H new ATOM 0 HB2 ASP A 69 -9.490 6.800 6.302 1.00 0.00 H new ATOM 0 HB3 ASP A 69 -8.330 7.725 7.237 1.00 0.00 H new ATOM 1019 N VAL A 70 -5.486 6.241 6.040 1.00 0.00 N ATOM 1020 CA VAL A 70 -4.586 5.264 6.634 1.00 0.00 C ATOM 1021 C VAL A 70 -3.760 5.902 7.743 1.00 0.00 C ATOM 1022 O VAL A 70 -3.692 7.128 7.850 1.00 0.00 O ATOM 1023 CB VAL A 70 -3.643 4.626 5.585 1.00 0.00 C ATOM 1024 CG1 VAL A 70 -4.420 3.699 4.671 1.00 0.00 C ATOM 1025 CG2 VAL A 70 -2.946 5.691 4.761 1.00 0.00 C ATOM 0 H VAL A 70 -5.027 7.087 5.702 1.00 0.00 H new ATOM 0 HA VAL A 70 -5.208 4.472 7.051 1.00 0.00 H new ATOM 0 HB VAL A 70 -2.887 4.051 6.120 1.00 0.00 H new ATOM 0 HG11 VAL A 70 -3.743 3.258 3.939 1.00 0.00 H new ATOM 0 HG12 VAL A 70 -4.881 2.907 5.262 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -5.196 4.264 4.154 1.00 0.00 H new ATOM 0 HG21 VAL A 70 -2.290 5.216 4.032 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -3.690 6.293 4.240 1.00 0.00 H new ATOM 0 HG23 VAL A 70 -2.356 6.331 5.417 1.00 0.00 H new